Information card for entry 4313946

Structure parameters

• Formula: C34 H45 F3 N3 O4 P S
• Calculated formula: C34 H45 F3 N3 O4 P S
• SMILES: P(OC(=[N+](C)c1ccccc1)N(C)c1ccccc1)=Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Chalcogeno-urea Ligands on a Phosphadiazonium Lewis Acceptor: A New Synthetic Approach to Ch-P Bonds (Ch = O, S, Se)
• Authors of publication: Neil Burford; Andrew D. Phillips; Heather A. Spinney; Katherine N. Robertson; T. Stanley Cameron; Robert McDonald
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4949 - 4954
• a: 24.569 ± 0.002 Å
• b: 11.2697 ± 0.001 Å
• c: 13.5349 ± 0.0012 Å
• α: 90°
• β: 103.611 ± 0.002°
• γ: 90°
• Cell volume: 3642.4 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No